4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C10H21ClN2 — CID 131721006

IUPAC4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(C)(C)C1CCN=C(N)CC1.Cl
InChIInChI=1S/C10H20N2.ClH/c1-10(2,3)8-4-5-9(11)12-7-6-8;/h8H,4-7H2,1-3H3,(H2,11,12);1H
InChIKeyFBWVNKTZPSEURW-UHFFFAOYSA-N
MW204.74 g/mol
LogP2.61
Rot. Bonds

About 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 131721006) has the molecular formula C10H21ClN2 and a molecular weight of 204.74 g/mol. Its IUPAC name is 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID131721006
Molecular FormulaC10H21ClN2
Molecular Weight204.74 g/mol
Exact Mass204.14
IUPAC Name4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(C)(C)C1CCN=C(N)CC1.Cl
InChIInChI=1S/C10H20N2.ClH/c1-10(2,3)8-4-5-9(11)12-7-6-8;/h8H,4-7H2,1-3H3,(H2,11,12);1H
InChIKeyFBWVNKTZPSEURW-UHFFFAOYSA-N
XLogP2.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.74
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 131721006) is 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(C)(C)C1CCN=C(N)CC1.Cl.
What is the InChIKey of 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is FBWVNKTZPSEURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.ClH/c1-10(2,3)8-4-5-9(11)12-7-6-8;/h8H,4-7H2,1-3H3,(H2,11,12);1H.
What are the key properties of 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 204.74 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 131721006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).